The research team, led by chemical engineering Professor Ayman Karim, has been awarded $1.8 million from the National Science Foundation to observe how single atom catalysts change and evolve during a reaction. The goal is to capture how AI can help model these small chemical structures and build high-fidelity models that can be used on a larger, more complex scale in the future.
Virginia Tech’s College of Engineering will lead the synthesis of isolated metal atoms and advanced characterization to determine the catalyst structure and electronic properties, their characterization using microcalorimetry and in-situ/operando spectroscopy and microscopy.
University of Delaware’s Professor Dionisios Vlachos will develop AI and machine learning to model the catalyst combinations needed for specific chemical reactions. University of Pennsylvania Professors John Vohs and Raymond Gorte will create thin films of unconventional metal oxides to understand how they interact and modulate the properties of isolated metal atoms, such as rhodium and platinum.